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A space‐saving modification of Davidson's eigenvector algorithm
Author(s) -
van Lenthe Johan H.,
Pulay Peter
Publication year - 1990
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540111008
Subject(s) - eigenvalues and eigenvectors , convergence (economics) , conjugate gradient method , limiting , algorithm , space (punctuation) , mathematics , computer science , mathematical optimization , physics , engineering , mechanical engineering , quantum mechanics , economics , economic growth , operating system
A modification of Davidson's eigenvalue algorithm, based on the conjugate gradient method, is described. This method needs storage only for a few vectors (five to seven, depending on the implementation), making it practical for very large problems where disk storage is the limiting factor, without the necessity of restarting or discarding some expansion vectors. The convergence characteristics of the modified method are essentially identical with those of the original Davidson method if all expansion vectors are retained in the latter.